Information card for entry 7153787

Structure parameters

• Chemical name: Dichlorobis[1-benzyl-4-(di-tert-butylphosphino)-1H-1,2,3-triazole]palladium(II)
• Formula: C34 H52 Cl2 N6 P2 Pd
• Calculated formula: C34 H52 Cl2 N6 P2 Pd
• SMILES: c1(nnn(c1)Cc1ccccc1)[P](C(C)(C)C)(C(C)(C)C)[Pd](Cl)([P](c1cn(Cc2ccccc2)nn1)(C(C)(C)C)C(C)(C)C)Cl
• Title of publication: Silyl alkynylphosphine-boranes: key precursors of triazolylphosphines via tandem desilylation-Click chemistry.
• Authors of publication: Veillard, Romain; Bernoud, Elise; Abdellah, Ibrahim; Lohier, Jean-François; Alayrac, Carole; Gaumont, Annie-Claude
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 3635 - 3640
• a: 10.2656 ± 0.0005 Å
• b: 20.674 ± 0.001 Å
• c: 9.0479 ± 0.0004 Å
• α: 90°
• β: 100.041 ± 0.002°
• γ: 90°
• Cell volume: 1890.83 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No